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dc.contributor.author
Morgade, Cecilia Ines Nora
dc.contributor.author
Cabeza, Gabriela Fernanda
dc.date.available
2018-10-10T21:08:22Z
dc.date.issued
2016-01
dc.identifier.citation
Morgade, Cecilia Ines Nora; Cabeza, Gabriela Fernanda; Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study; Elsevier Science; Computacional Materials Science; 111; 1-2016; 513-524
dc.identifier.issn
0927-0256
dc.identifier.uri
http://hdl.handle.net/11336/62156
dc.description.abstract
The structural, energetic, magnetic and electronic properties of Pt-C-doped and Pt/C-codoped TiO2 have been studied using first-principle calculations to elucidate the effect of the metal-nonmetal interactions. Compared with other non-metals, C-doping induces the formation of complex structures on titania. From the analysis of the electronic structures of the C-doping system, band gap narrowing as well as the formation of localized gap states are observed in it. The calculated results are in agreement with the experimental absorptions observed in the UV-visible diffuse reflectance spectroscopy spectra. Based on our results, the main findings relating to Pt/C codoping are the formation of highly symmetric coordination-like compounds and the formation of impurity states in the band gap that could be propitious for the separation of photoexcited electron-hole pairs. Is especially remarkable the case of Pt/C@Ti-codoped TiO2 which could be the most effective for the redox reaction of H2O to produce H2 and O2 because it presents the greatest narrowing of the band gap, the lower shift of the conduction band and it is the only one that favorably modifies the position of valence band. All are necessary conditions for the reaction mentioned.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
C-Pt-Codoping
dc.subject
Density Functional Theory
dc.subject
Electronic Structure
dc.subject
Tio2
dc.subject.classification
Astronomía
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-10-08T17:58:55Z
dc.journal.volume
111
dc.journal.pagination
513-524
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdan
dc.description.fil
Fil: Morgade, Cecilia Ines Nora. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Tecnológica Nacional; Argentina
dc.description.fil
Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.journal.title
Computacional Materials Science
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.commatsci.2015.09.065
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0927025615006461


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